methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate

C23H46O4Si2 — CID 11690798

IUPACmethyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate
SMILESC=C(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O4Si2/c1-17(19(3)26-28(11,12)22(4,5)6)15-16-20(18(2)21(24)25-10)27-29(13,14)23(7,8)9/h15-16,18-20H,1H2,2-14H3/b16-15+/t18-,19+,20+/m1/s1
InChIKeyLBAMIPHBXIDYFO-MGKKNZNMSA-N
MW442.79 g/mol
LogP6.71
Rot. Bonds9

About methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate

methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate (PubChem CID 11690798) has the molecular formula C23H46O4Si2 and a molecular weight of 442.79 g/mol. Its IUPAC name is methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate
PubChem CID11690798
Molecular FormulaC23H46O4Si2
Molecular Weight442.79 g/mol
Exact Mass442.29
IUPAC Namemethyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate
SMILESC=C(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O4Si2/c1-17(19(3)26-28(11,12)22(4,5)6)15-16-20(18(2)21(24)25-10)27-29(13,14)23(7,8)9/h15-16,18-20H,1H2,2-14H3/b16-15+/t18-,19+,20+/m1/s1
InChIKeyLBAMIPHBXIDYFO-MGKKNZNMSA-N
XLogP6.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate?
The IUPAC name of methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate (CID 11690798) is methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate.
What is the SMILES notation for methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate?
The canonical SMILES for methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate is C=C(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate?
The InChIKey is LBAMIPHBXIDYFO-MGKKNZNMSA-N. The full InChI is InChI=1S/C23H46O4Si2/c1-17(19(3)26-28(11,12)22(4,5)6)15-16-20(18(2)21(24)25-10)27-29(13,14)23(7,8)9/h15-16,18-20H,1H2,2-14H3/b16-15+/t18-,19+,20+/m1/s1.
What are the key properties of methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate?
methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate has a molecular weight of 442.79 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-methylideneoct-4-enoate is sourced from PubChem (CID 11690798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).